✦ LIBER ✦

Correlation between the redox potentials of 9-substituted anthracenes and the results of PM3 calculation

✍ Scribed by Satoshi Okazaki; Munetaka Oyarna; Satoshi Nomura

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 512 KB
Volume: 9
Category: Article
ISSN: 1040-0397
DOI: 10.1002/elan.1140091605

No coin nor oath required. For personal study only.

✦ Synopsis

The foiinal redox potentials of 9-substituted anthracenes (9XA) were measured by means of a fast scan cyclic voltammetry (FSCV) with a microelectrode. Because the FSCV depresses the influence of subsequent fast reactions, the redox potentials could be measured for a series of substituents in both the oxidation and the reduction processes. The correlation of the redox potentials with the results of molecular orbital calculations were demonstrated, in particular with the PM3 method. The plots of the redox potential versus the energy difference between the redox states gave better correlation than those versus the energy levels of the HOMO and LUMO.

📜 SIMILAR VOLUMES

Correlation of the acidity of substitute

Correlation of the acidity of substituted phenols, anilines, and benzoic acids calculated by MNDO, AM1, and PM3 with Hammett-type substituent constants

✍ Rafik Karaman; Jun-Tsu Luke Huang; James L. Fry 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 791 KB

## Abstract Heats of formation and net atomic charges of some 120 structures involving substituted phenols, anilines, and benzoic acids and the corresponding anions were calculated by MNDO, AM1, and PM3 semiempirical methods. The gas phase acidities of substituted phenols and anilines and the net a

Correlations between the structural dist

Correlations between the structural distortion of LaCuO3 lattice and the resulting physical properties

✍ S. Darracq; S. Matar; G. Demazeau 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 478 KB

Comparative study of the redox reactions

Comparative study of the redox reactions between iodine and phenol derivatives, through correlation between thermal analysis and thermodynamic calculations from kinetic data

✍ M.A Zayed; F.A.Nour El-Dien 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 568 KB

Molecular electrostatic potential of sub

Molecular electrostatic potential of substituted aromatic compounds: Factors affecting the differences between Ab Initio and semiempirical results

✍ L. Bonati; U. Cosentino; E. Fraschini; G. Moro; D. Pitea 📂 Article 📅 1992 🏛 John Wiley and Sons 🌐 English ⚖ 814 KB

## Abstract The molecular electrostatic potential (MEP) distribution of anisole, chlorobenzene, and fluorobenzene obtained from STO‐3G, 3‐21G, and 6‐31G\* basis set __ab initio__ and MNDO and AM1 semiempirical wave functions is investigated to explain the differences among the MEP features obtained

ChemInform Abstract: Diels—Alder Reactio

ChemInform Abstract: Diels—Alder Reaction of 9-Anthracenemethanol and Dimethylacetylene-Dicarboxylate; Potential Route for the Synthesis of Regiospecific Products of 9-Substituted Anthracene with Unsymmetrical Acetylenes.

✍ M. Dhaneshwar Singh; Anjana Ningombam 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 55 KB

The Interplay of Inverted Redox Potentia

The Interplay of Inverted Redox Potentials and Aromaticity in the Oxidized States of New π-Electron Donors: 9-(1,3-Dithiol-2-ylidene)fluorene and 9-(1,3-Dithiol-2-ylidene)thioxanthene Derivatives

✍ Samia Amriou; Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce; Dmitrii F. P 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 373 KB 👁 2 views

## Abstract Derivatives of 9‐(1,3‐dithiol‐2‐ylidene)fluorene (**9**) and 9‐(1,3‐dithiol‐2‐ylidene)thioxanthene (**10**) have been synthesised using Horner–Wadsworth–Emmons reactions of (1,3‐dithiol‐2‐yl)phosphonate reagents with fluorenone and thioxanthen‐9‐one. X‐ray crystallography, solution elec